PC-Compounds ::= { { id { id cid 319089 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 38 }, aid2 { 6, 6, 26, 10, 15, 19, 12, 20, 17, 26, 27, 51, 36, 37, 38, 28, 33, 11, 14, 12, 13, 16, 17, 39, 18, 40, 16, 41, 42, 18, 43, 44, 45, 46, 22, 23, 24, 25, 26, 24, 47, 25, 48, 49, 50, 29, 30, 31, 32, 31, 52, 32, 53, 54, 55, 34, 35, 36, 56, 37, 57, 58, 59, 60, 61, 62 }, order { single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 2, 10, 0 }, { 28718, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 98622, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 124602, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 124602, 10, -4 }, { 115942, 10, -4 }, { 133263, 10, -4 }, { 124602, 10, -4 }, { 141923, 10, -4 }, { 124602, 10, -4 }, { 141923, 10, -4 }, { 133263, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 31963, 10, -4 }, { 57781, 10, -4 }, { 63981, 10, -4 }, { 70181, 10, -4 }, { 81301, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 93252, 10, -4 }, { 115942, 10, -4 }, { 101913, 10, -4 }, { 129972, 10, -4 }, { 115942, 10, -4 }, { 119233, 10, -4 }, { 147292, 10, -4 }, { 119233, 10, -4 }, { 147292, 10, -4 }, { 139463, 10, -4 }, { 133263, 10, -4 }, { 127063, 10, -4 } }, y { { -39725, 10, -4 }, { -24759, 10, -4 }, { -1, 10, 0 }, { -55, 10, -1 }, { -25, 10, -1 }, { -34758, 10, -4 }, { 5, 10, -1 }, { 55, 10, -1 }, { 25, 10, -1 }, { -5, 10, 0 }, { -4, 10, 0 }, { -35, 10, -1 }, { -34653, 10, -4 }, { -55347, 10, -4 }, { -5, 10, 0 }, { -4, 10, 0 }, { -39792, 10, -4 }, { -50208, 10, -4 }, { -65, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 65, 10, -1 }, { -28454, 10, -4 }, { -61546, 10, -4 }, { -531, 10, -2 }, { -369, 10, -2 }, { -53329, 10, -4 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { -312, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { 12, 10, -2 }, { 81, 10, -2 }, { -12, 10, -2 }, { 231, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 65, 10, -1 }, { 712, 10, -2 }, { 65, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 10, 10, 11, 11, 12, 13, 14, 15, 17, 20, 20, 21, 21, 22, 23, 27, 27, 28, 28, 29, 30, 33, 33, 34, 35 }, aid2 { 10, 15, 36, 37, 11, 14, 12, 13, 16, 17, 18, 16, 18, 22, 23, 24, 25, 24, 25, 29, 30, 31, 32, 31, 32, 34, 35, 36, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 101, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000000000000003060 C1020000000000815000001E00140000000C08C1980432C083D04000A903257657008200002502 002888013864DA0820B2C09591842108609400C8C9871889809E08008040000200001001008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1-methyl-6-nitro-4-quinolylidene)amino]-N-[4-[(1-methy l-4-pyridylidene)amino]phenyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1-methyl-6-nitro-4-quinolinylidene)amino]-N-[4-[(1-met hyl-4-pyridinylidene)amino]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1-methyl-6-nitroquinolin-4-ylidene)amino]-N-[4- [(1-methylpyridin-4-ylidene)amino]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1-methyl-6-nitroquinolin-4-ylidene)amino]-N-[4-[(1-met hylpyridin-4-ylidene)amino]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1-methyl-6-nitro-quinolin-4-ylidene)amino]-N-[4-[(1-me thylpyridin-4-ylidene)amino]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1-methyl-6-nitro-4-quinolylidene)amino]-N-[4-[(1-methy l-4-pyridylidene)amino]phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H24N6O3/c1-33-16-13-24(14-17-33)30-21-7-9-23(1 0-8-21)32-29(36)20-3-5-22(6-4-20)31-27-15-18-34(2)28-12-11-25(35(37)38)19-26(2 7)28/h3-19H,1-2H3,(H,32,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SDVVSJQTYKFAFR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.19098865" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H24N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=CC(=NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=C4C=CN(C5=C4C= C(C=C5)[N+](=O)[O-])C)C=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=CC(=NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=C4C=CN(C5=C4C= C(C=C5)[N+](=O)[O-])C)C=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.19098865" } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }